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#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/21/2002166.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2002166
loop_
_publ_author_name
'Beck, J'
'Mueller-Buschbaum, K'
'Wolf, F'
_publ_section_title
;
On tetrachlorophosphonium chlorometallates of rhenium and molybdenum:
Syntheses, crystal structures and magnetism of (P Cl4)2 (Re2 Cl10) and
(P Cl4)3 (Re Cl6)2 and the magnetic properties of (P Cl4)2 (Mo2 Cl10)
;
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first              975
_journal_page_last               981
_journal_paper_doi
10.1002/(SICI)1521-3749(199906)625:6<975::AID-ZAAC975>3.0.CO;2-#
_journal_volume                  625
_journal_year                    1999
_chemical_formula_structural     '(P Cl4)2 (Mo2 Cl10)'
_chemical_formula_sum            'Cl18 Mo2 P2'
_chemical_name_systematic
;
Bis(tetrachlorophosphorus) decachlorodimolybdate(IV)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                95.970(6)
_cell_angle_beta                 95.750(6)
_cell_angle_gamma                100.920(6)
_cell_formula_units_Z            1
_cell_length_a                   8.943(7)
_cell_length_b                   9.464(7)
_cell_length_c                   6.930(6)
_cell_volume                     568.5
_refine_ls_R_factor_all          0.0377
_cod_database_code               2002166
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Mo1 Mo4+ 2 i 0.36659(3) 0.32704(3) 0.38685(4) 1. 0 d
Cl1 Cl1- 2 i 0.58115(11) 0.22116(11) 0.38142(14) 1. 0 d
Cl2 Cl1- 2 i 0.16486(11) 0.44567(12) 0.4225(2) 1. 0 d
Cl3 Cl1- 2 i 0.28119(12) 0.23996(12) 0.06385(14) 1. 0 d
Cl4 Cl1- 2 i 0.23130(14) 0.12640(12) 0.5119(2) 1. 0 d
Cl5 Cl1- 2 i 0.51739(10) 0.55009(10) 0.28177(12) 1. 0 d
P1 P5+ 2 i 0.19097(11) 0.77934(10) 0.04648(14) 1. 0 d
Cl6 Cl1- 2 i 0.19834(14) 0.58467(12) -0.0580(2) 1. 0 d
Cl7 Cl1- 2 i 0.05835(13) 0.77247(13) 0.2518(2) 1. 0 d
Cl8 Cl1- 2 i 0.10854(13) 0.87667(13) -0.1596(2) 1. 0 d
Cl9 Cl1- 2 i 0.39372(12) 0.88260(12) 0.1517(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mo4+ 4.000
Cl1- -1.000
P5+ 5.000
